1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene

C26H34F2O — CID 91145242

IUPAC1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene
SMILESC=C(C1CC=C(OC2=CCCC(C(C)(F)F)=C2C)CC1)C(C)C1=CC=CC(C)C1
InChIInChI=1S/C26H34F2O/c1-17-8-6-9-22(16-17)19(3)18(2)21-12-14-23(15-13-21)29-25-11-7-10-24(20(25)4)26(5,27)28/h6,8-9,11,14,17,19,21H,2,7,10,12-13,15-16H2,1,3-5H3
InChIKeyLYACWRCZARQTAK-UHFFFAOYSA-N
MW400.55 g/mol
LogP8.05
Rot. Bonds6

About 1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene

1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene (PubChem CID 91145242) has the molecular formula C26H34F2O and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene
PubChem CID91145242
Molecular FormulaC26H34F2O
Molecular Weight400.55 g/mol
Exact Mass400.26
IUPAC Name1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene
SMILESC=C(C1CC=C(OC2=CCCC(C(C)(F)F)=C2C)CC1)C(C)C1=CC=CC(C)C1
InChIInChI=1S/C26H34F2O/c1-17-8-6-9-22(16-17)19(3)18(2)21-12-14-23(15-13-21)29-25-11-7-10-24(20(25)4)26(5,27)28/h6,8-9,11,14,17,19,21H,2,7,10,12-13,15-16H2,1,3-5H3
InChIKeyLYACWRCZARQTAK-UHFFFAOYSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene?
The IUPAC name of 1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene (CID 91145242) is 1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene?
The canonical SMILES for 1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene is C=C(C1CC=C(OC2=CCCC(C(C)(F)F)=C2C)CC1)C(C)C1=CC=CC(C)C1.
What is the InChIKey of 1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene?
The InChIKey is LYACWRCZARQTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O/c1-17-8-6-9-22(16-17)19(3)18(2)21-12-14-23(15-13-21)29-25-11-7-10-24(20(25)4)26(5,27)28/h6,8-9,11,14,17,19,21H,2,7,10,12-13,15-16H2,1,3-5H3.
What are the key properties of 1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene?
1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene has a molecular weight of 400.55 g/mol, XLogP of 8.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-2-methyl-3-[4-[3-(5-methylcyclohexa-1,3-dien-1-yl)but-1-en-2-yl]cyclohexen-1-yl]oxycyclohexa-1,3-diene is sourced from PubChem (CID 91145242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).